N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C22H27N5O5S — CID 40864047

IUPACN-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NC(C)(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC
InChIInChI=1S/C22H27N5O5S/c1-22(2,3)25-15(28)11-33-19-16-18(26(4)21(30)27(5)20(16)29)23-17(24-19)12-8-9-13(31-6)14(10-12)32-7/h8-10H,11H2,1-7H3,(H,25,28)
InChIKeyGVMIQAAJBDKLJR-UHFFFAOYSA-N
MW473.56 g/mol
LogP1.72
Rot. Bonds6

About N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 40864047) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID40864047
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC NameN-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NC(C)(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC
InChIInChI=1S/C22H27N5O5S/c1-22(2,3)25-15(28)11-33-19-16-18(26(4)21(30)27(5)20(16)29)23-17(24-19)12-8-9-13(31-6)14(10-12)32-7/h8-10H,11H2,1-7H3,(H,25,28)
InChIKeyGVMIQAAJBDKLJR-UHFFFAOYSA-N
XLogP1.72
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40864130
ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate
CID 40864187
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864191
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683
7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199611
7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864261
methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 40864272
2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 18561750
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18561741
2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide
CID 7475877
2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16814151
N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 6619681

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 40864047) is N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is COc1ccc(-c2nc(SCC(=O)NC(C)(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC.
What is the InChIKey of N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is GVMIQAAJBDKLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-22(2,3)25-15(28)11-33-19-16-18(26(4)21(30)27(5)20(16)29)23-17(24-19)12-8-9-13(31-6)14(10-12)32-7/h8-10H,11H2,1-7H3,(H,25,28).
What are the key properties of N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 473.56 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 40864047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).